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PUBCHEM-ZINC06862926

 MMsINC code: MMs03881151
Type: Ionized
Formula: C10H5F2N6-
SMILES:   Fc1cc(F)ccc1N\C=C(\C#N)/c1nnn[n-]1
InChI:   InChI=1/C10H5F2N6/c11-7-1-2-9(8(12)3-7)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H/q-1/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.188 g/mol  logS: -2.00552  SlogP: 1.08358  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.9617e-08  Sterimol/B1: 2.09741  Sterimol/B2: 2.09792  Sterimol/B3: 3.94194
  Sterimol/B4: 5.61337  Sterimol/L: 13.6348 
 
 Surface and Volume Properties
  Accessible surface: 420.481  Positive charged surface: 137.92  Negative charged surface: 282.56  Volume: 200.75
  Hydrophobic surface: 231.561  Hydrophilic surface: 188.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03881150
PUBCHEM-ZINC06862926